Information card for entry 7013082

Structure parameters

• Formula: C59 H60 F6 Ir O5 P3
• Calculated formula: C59 H60 F6 Ir O5 P3
• SMILES: [Ir]1([PH](=C1C(C)(C)C)C1CCCCC1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O.c1(ccccc1)C
• Title of publication: The reactivity of an iridaphosphirene complex, [Ir{?C(But)P(Cy)}(CO)(PPh3)2], Cy = cyclohexyl, toward electrophiles
• Authors of publication: Brym, Markus; Jones, Cameron; Waugh, Mark
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2889
• a: 10.767 ± 0.002 Å
• b: 14.326 ± 0.003 Å
• c: 18.809 ± 0.004 Å
• α: 76.13 ± 0.03°
• β: 84.3 ± 0.03°
• γ: 84.07 ± 0.03°
• Cell volume: 2793.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No